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All results from a given calculation for S2F2 (Thio-thionyl fluoride)

using model chemistry: CCD/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCD/6-311G*
 hartrees
Energy at 0K-994.588965
Energy at 298.15K-994.590253
HF Energy-993.897519
Nuclear repulsion energy238.194737
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at CCD/6-311G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 758 724 231.97      
2 A' 714 682 206.23      
3 A' 414 395 11.29      
4 A' 338 323 16.87      
5 A" 680 649 150.63      
6 A" 264 252 0.30      

Unscaled Zero Point Vibrational Energy (zpe) 1584.0 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 1512.9 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at CCD/6-311G*
ABC
0.26717 0.12939 0.09926

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.534 0.147 0.000
S2 -1.135 0.977 0.000
F3 0.534 -0.999 1.162
F4 0.534 -0.999 -1.162

Atom - Atom Distances (Å)
  S1 S2 F3 F4
S11.86431.63251.6325
S21.86432.83622.8362
F31.63252.83622.3244
F41.63252.83622.3244

picture of Thio-thionyl fluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S2 S1 F3 108.224 S2 S1 F4 108.224
F3 S1 F4 90.776
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability